54678504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 15 15 16 16 17 18 19 19 20 20 21 21 22 14 18 13 35 14 5 7 10 23 6 24 25 8 26 27 9 11 9 28 29 12 13 14 16 30 17 31 15 18 19 17 32 33 20 21 34 22 36 22 37 38 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 4 5 7 10 23 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 -2.384 -0.235 -0.4999 1.2005 1.4654 2.9571 2.1345 3.663 3.3066 -0.2537 1.8813 4.1539 -0.8652 -1.0286 -2.2975 2.738 3.8704 -3.0172 -2.9892 -4.3842 -4.3598 -5.0563 1.4648 1.0671 0.9624 3.128 3.3738 4.7458 3.3913 1.0113 5.0473 2.5205 4.5367 -2.4798 0.7197 -4.9225 -4.8828 -6.12 1.3038 -0.9853 2.4507 1.135 1.7317 1.9235 -0.0157 0.5722 -0.2564 0.7706 -0.8127 -1.3182 -0.1849 1.5772 -0.4481 -1.8562 -2.1134 0.3083 -1.4258 0.1219 -1.6257 -0.8523 1.9185 1.1206 2.7046 2.4161 2.579 0.7429 0.003 -0.6269 -1.5257 -2.4654 -2.9273 -2.048 -0.8221 0.7264 -2.387 -1.0104 -1.2041 1.5629 -1.7605 -0.0085 1.3836 1.618 -0.3548 1.5995 0.3911 -0.092 -1.4868 0.0333 0.6342 -1.0794 0.4772 -1.8392 -1.075 -0.4412 1.2055 -0.6514 1.0075 0.0801 -0.7304 2.2013 1.4627 2.5818 0.8429 1.6302 2.4972 -2.1122 0.6177 -2.7116 -1.3452 1.9374 1.5476 -1.3751 1.5794 -0.0708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034253E800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.6732 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.494 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 14158617849064006835 11370993 70 17846494885097552871 11582403 64 16464370191824680228 11640471 11 15554158285367137104 11796584 16 17898845747964125786 12236239 1 15697997465959591512 12293681 4 17771346361783955640 12363563 72 18187374237315317663 12553582 1 17603308154967419129 12596602 18 15769485525748658335 12633257 1 17632580456648503494 13533116 47 17846223284619791107 13544592 145 18410294692503585963 13544653 18 18273219676989944343 14115302 16 15864063316899072537 14252887 29 18413108393844920441 14289901 80 17560797758087291569 14386348 63 18409731754976254094 14790565 3 17395288019519539941 15422964 175 17773607013925579774 15635459 17 18342175553184764498 15848702 151 18201720652397589379 16752209 62 17240479182956018233 16945 1 17988648539928455332 17349148 13 13973959888138679089 1813 80 18113905983013029901 19141452 34 18341617053339818183 19862831 5 16008756809278086015 20600515 1 17822843290493653245 20645476 183 15140969482107433179 20645477 70 18202557388930066534 20905425 154 17971467407977052482 21756936 100 16125830772365059304 22182313 1 18335127701046471301 23557571 272 18260824890947556828 23559900 14 18186804677570673980 31174 14 18131631188515755552 3286 77 18201725037158167900 38570 142 16055469686150897000 394222 165 15840708654753381634 4340502 62 17202762743057818831 474 4 16557325249714265368 59755656 520 16772660200226707768 6669772 16 17844533404611156020 77492 1 15697990855920643652 81228 2 18187653440297020405 8272917 22 17489594488504715753 8988823 20 17846495954728571111 9709674 26 18411978083333666711 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 435.14 9.01 2.22 1.72 5.48 0.05 0.2 -4.14 -1.63 -2.19 0.31 0.07 0.28 2.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.743 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 228.5 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 5 3 4 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.23 10 -0.12 11 -0.15 12 -0.15 13 0.05 14 0.71 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 4 0.28 7 -0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 donor 1 3 acceptor 6 1 10 13 14 15 18 rings 6 15 18 19 20 21 22 rings 6 4 5 6 7 8 9 rings 6 7 9 11 12 16 17 rings 22 1 0 1 0 0 0 0 1 3